[gmx-users] conversion of the AMBER parameters to GROMACS with negative barrier height values
jalemkul at vt.edu
Tue Sep 23 19:27:06 CEST 2014
On 9/23/14 1:18 PM, ABEL Stephane 175950 wrote:
> Hello all,
> I am trying to convert some GLYCAM parameters to do simulations with the GROMACS code. In the glycam force field, several dihedral terms have negative barrier height values, for instance, -20 in the following parameter:
> Os-Cj-Cj-Ha 1 -20.00 0.0 2 SCEE=1.0 SCNB=1.0 copy of Os-Ck-Ck-Ha
> So I wonder if It is safe to use a negative value in case of GROMACS for the amplitude
> ;i j k l func phi0 cp mult
> Os-Cj-Cj-Ha 9 0.0 -83.680 2
> Sorry if it is a stupid question and thanks in advance for your response
Do a single-point energy evaluation in both programs and confirm that it is correct.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users